9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole;4-[2-(4-cyanophenyl)-6-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile

C120H70N14 — CID 162194032

About 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole;4-[2-(4-cyanophenyl)-6-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile

9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole;4-[2-(4-cyanophenyl)-6-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile (PubChem CID 162194032) has the molecular formula C120H70N14 and a molecular weight of 1707.98 g/mol. Its IUPAC name is 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole;4-[2-(4-cyanophenyl)-6-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole;4-[2-(4-cyanophenyl)-6-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile
• PubChem CID: 162194032
• Molecular Formula: C120H70N14
• Molecular Weight: 1707.98 g/mol
• Exact Mass: 1706.59
• IUPAC Name: 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole;4-[2-(4-cyanophenyl)-6-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2cc(-c3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)nc(-c3ccc(C#N)cc3)n2)cc1.[C-]#[N+]c1ccccc1-c1cc(-c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)nc(-c2ccccc2[N+]#[C-])n1
• InChI: InChI=1S/2C60H35N7/c1-61-50-21-9-3-19-46(50)53-37-52(63-60(64-53)47-20-4-10-22-51(47)62-2)38-27-29-39(30-28-38)65-58-33-31-40(66-54-23-11-5-15-42(54)43-16-6-12-24-55(43)66)35-48(58)49-36-41(32-34-59(49)65)67-56-25-13-7-17-44(56)45-18-8-14-26-57(45)67;61-36-38-17-21-40(22-18-38)52-35-53(64-60(63-52)42-23-19-39(37-62)20-24-42)41-25-27-43(28-26-41)65-58-31-29-44(66-54-13-5-1-9-46(54)47-10-2-6-14-55(47)66)33-50(58)51-34-45(30-32-59(51)65)67-56-15-7-3-11-48(56)49-12-4-8-16-57(49)67/h3-37H;1-35H
• InChIKey: ZQRYGDAQXRMTRT-UHFFFAOYSA-N
• XLogP: 30.38
• TPSA: 137.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1707.98
LogP ≤ 5	30.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole;4-[2-(4-cyanophenyl)-6-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole;4-[2-(4-cyanophenyl)-6-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile (CID 162194032) is 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole;4-[2-(4-cyanophenyl)-6-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole;4-[2-(4-cyanophenyl)-6-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole;4-[2-(4-cyanophenyl)-6-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)nc(-c3ccc(C#N)cc3)n2)cc1.[C-]#[N+]c1ccccc1-c1cc(-c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)nc(-c2ccccc2[N+]#[C-])n1.

What is the InChIKey of 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole;4-[2-(4-cyanophenyl)-6-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile?

The InChIKey is ZQRYGDAQXRMTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C60H35N7/c1-61-50-21-9-3-19-46(50)53-37-52(63-60(64-53)47-20-4-10-22-51(47)62-2)38-27-29-39(30-28-38)65-58-33-31-40(66-54-23-11-5-15-42(54)43-16-6-12-24-55(43)66)35-48(58)49-36-41(32-34-59(49)65)67-56-25-13-7-17-44(56)45-18-8-14-26-57(45)67;61-36-38-17-21-40(22-18-38)52-35-53(64-60(63-52)42-23-19-39(37-62)20-24-42)41-25-27-43(28-26-41)65-58-31-29-44(66-54-13-5-1-9-46(54)47-10-2-6-14-55(47)66)33-50(58)51-34-45(30-32-59(51)65)67-56-15-7-3-11-48(56)49-12-4-8-16-57(49)67/h3-37H;1-35H.

What are the key properties of 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole;4-[2-(4-cyanophenyl)-6-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile?

9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole;4-[2-(4-cyanophenyl)-6-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 1707.98 g/mol, XLogP of 30.38, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole;4-[2-(4-cyanophenyl)-6-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 162194032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).